Quantum Chemistry (Onto-CompChem)
Gaussian · ORCA · Psi4 Log Auto-parse → OntoCompChem Semantic Chart → ML Input Convert
| Molecule | SW · method | HOMO (eV) | LUMO (eV) | Gap | Dipole | Validate | Parse |
|---|---|---|---|---|---|---|---|
| CHEMBL304271 | Gaussian 16 B3LYP/6-31G(d) | -5.42 | -1.18 | 4.24 | 4.7 D | Onto ✓ | 2d ago |
| CHEMBL941 | ORCA 6.0 B3LYP-D3/def2-TZVP | -5.18 | -1.06 | 4.12 | 5.2 D | Onto ✓ | 2d ago |
| CHEMBL553 | Gaussian 16 B3LYP/6-31G(d) | -5.81 | -0.94 | 4.87 | 3.6 D | Onto ✗ | 2d ago |